CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189263 (103511)

Formula C₁₃H₁₆O₃

MW 220.27

InChIKey CHORXUQBNMRTBR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 1.5989

PSA 46.53

MR 61.4018

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.18735

PM7_Total_Energy_ev -2698.15359

PM7_Electronic_Energy_ev -16926.63574

PM7_Dipole_Debye 5.07677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 253.52

PM7_COSMO_Volue_cubic_ang 271.42

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -4.9155

PM7_Electronigativity_ev 4.9155

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 2.988514564007421

OPENEYE_Name (7~{S},8~{R},8~{a}~{R})-8-hydroxy-7-methyl-3-[(~{E})-prop-1-enyl]-1,7,8,8~{a}-tetrahydroisochromen-6-one

SMILES C1=C2C=C(OCC2C(C(C1=O)C)O)C=CC

Canonical_SMILES C/C=C/C1=CC2=CC(=O)[C@H]([C@@H]([C@H]2CO1)O)C

InChI 1/C13H16O3/c1-3-4-10-5-9-6-12(14)8(2)13(15)11(9)7-16-10/h3-6,8,11,13,15H,7H2,1-2H3

InChI_3D 1S/C13H16O3/c1-3-4-10-5-9-6-12(14)8(2)13(15)11(9)7-16-10/h3-6,8,11,13,15H,7H2,1-2H3/b4-3+/t8-,11+,13+/m1/s1

AuxInfo 1/0/N:12,13,7,6,2,1,8,10,3,4,9,5,11,14,16,15/rA:32cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;;s3s8;s5;s9s10;s7;s10;d5;s4s8;s11;s1;s2;s6;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s16;/rC:.868,-.4978,0;2.6026,-.5032,0;1.736,-.0012,0;3.4761,-.0036,0;;4.3408,-.5059,0;5.2081,-.0082,0;2.6052,1.5109,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;6.0728,-.5105,0;-1.7228,.6984,0;-.8653,-.5013,0;3.4774,1.0034,0;-.2599,2.8519,0;.8677,-.9978,0;2.6012,-1.0032,0;4.3394,-1.0059,0;5.2095,.4918,0;2.2833,1.8935,0;2.927,1.8936,0;1.3036,.7571,0;-.1729,1.4749,0;1.19,1.8963,0;6.324,-.0782,0;5.8217,-.9429,0;6.5052,-.7617,0;-1.635,.2061,0;-1.8106,1.1906,0;-2.215,.6106,0;-.0899,3.3221,0;

Duplicates ChEBI189263

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189263.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189263.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189263.sdf

Formula	C₁₃H₁₆O₃
MW	220.27
InChIKey	CHORXUQBNMRTBR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	1.5989
PSA	46.53
MR	61.4018
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.18735
PM7_Total_Energy_ev	-2698.15359
PM7_Electronic_Energy_ev	-16926.63574
PM7_Dipole_Debye	5.07677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	253.52
PM7_COSMO_Volue_cubic_ang	271.42
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-4.9155
PM7_Electronigativity_ev	4.9155
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	2.988514564007421
OPENEYE_Name	(7~{S},8~{R},8~{a}~{R})-8-hydroxy-7-methyl-3-[(~{E})-prop-1-enyl]-1,7,8,8~{a}-tetrahydroisochromen-6-one
SMILES	C1=C2C=C(OCC2C(C(C1=O)C)O)C=CC
Canonical_SMILES	C/C=C/C1=CC2=CC(=O)[C@H]([C@@H]([C@H]2CO1)O)C
InChI	1/C13H16O3/c1-3-4-10-5-9-6-12(14)8(2)13(15)11(9)7-16-10/h3-6,8,11,13,15H,7H2,1-2H3
InChI_3D	1S/C13H16O3/c1-3-4-10-5-9-6-12(14)8(2)13(15)11(9)7-16-10/h3-6,8,11,13,15H,7H2,1-2H3/b4-3+/t8-,11+,13+/m1/s1
AuxInfo	1/0/N:12,13,7,6,2,1,8,10,3,4,9,5,11,14,16,15/rA:32cCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;;s3s8;s5;s9s10;s7;s10;d5;s4s8;s11;s1;s2;s6;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s16;/rC:.868,-.4978,0;2.6026,-.5032,0;1.736,-.0012,0;3.4761,-.0036,0;;4.3408,-.5059,0;5.2081,-.0082,0;2.6052,1.5109,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;6.0728,-.5105,0;-1.7228,.6984,0;-.8653,-.5013,0;3.4774,1.0034,0;-.2599,2.8519,0;.8677,-.9978,0;2.6012,-1.0032,0;4.3394,-1.0059,0;5.2095,.4918,0;2.2833,1.8935,0;2.927,1.8936,0;1.3036,.7571,0;-.1729,1.4749,0;1.19,1.8963,0;6.324,-.0782,0;5.8217,-.9429,0;6.5052,-.7617,0;-1.635,.2061,0;-1.8106,1.1906,0;-2.215,.6106,0;-.0899,3.3221,0;
Duplicates	ChEBI189263
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189263.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189263.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189263.sdf